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I3Br5Cl

Alexandria ALEX

Alex-ID: agm072802132 · Space group: P1 (#1)

Basic Information

Formula
I3Br5Cl
Alex-ID
agm072802132
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
519.76
ų
Cell a
8.0228
Å
Cell b
10.3180
Å
Cell c
8.6392
Å
α angle
113.51
°
β angle
118.33
°
γ angle
99.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I3Br5Cl
I
3.00 · 33.3%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-14.8260
eV
Raw total energy
-14.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1523_spg1

Decomposition

IBrCl IBr Br

Computed at

2024-09-24 05:36:23.518598

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072802132).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072802132
data_agm072802132
_cell_length_a     8.02279
_cell_length_b     10.31795
_cell_length_c     8.63925
_cell_angle_alpha  113.51068
_cell_angle_beta   118.32884
_cell_angle_gamma  99.31313
_cell_volume       519.76165
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  I1 I 0.53508 0.04574 0.55239 1.00000
  I2 I 0.37733 0.54581 0.48388 1.00000
  I3 I 0.03462 0.04603 0.55163 1.00000
  Br1 Br 0.11087 0.58941 0.58873 1.00000
  Br2 Br 0.74609 0.53863 0.56260 1.00000
  Br3 Br 0.14670 0.20279 0.19113 1.00000
  Br4 Br 0.44673 0.13094 0.83396 1.00000
  Br5 Br 0.62332 0.96101 0.27039 1.00000
  Cl1 Cl 0.97926 0.93963 0.96529 1.00000
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